(2R)-1-[2-[(9S,10R,13S,14S)-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylsulfanyl]-3-ethylpentan-2-ol

C28H44OS — CID 159392665

IUPAC(2R)-1-[2-[(9S,10R,13S,14S)-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylsulfanyl]-3-ethylpentan-2-ol
SMILESCCC(CC)[C@@H](O)CSCCC1=CC[C@H]2C3=CC=C4CCCC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H44OS/c1-5-20(6-2)26(29)19-30-18-15-22-11-13-24-23-12-10-21-9-7-8-16-27(21,3)25(23)14-17-28(22,24)4/h10-12,20,24-26,29H,5-9,13-19H2,1-4H3/t24-,25-,26-,27-,28+/m0/s1
InChIKeyLMHWTENTKQIQOE-OBBCHVIHSA-N
MW428.73 g/mol
LogP7.72
Rot. Bonds8

About (2R)-1-[2-[(9S,10R,13S,14S)-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylsulfanyl]-3-ethylpentan-2-ol

(2R)-1-[2-[(9S,10R,13S,14S)-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylsulfanyl]-3-ethylpentan-2-ol (PubChem CID 159392665) has the molecular formula C28H44OS and a molecular weight of 428.73 g/mol. Its IUPAC name is (2R)-1-[2-[(9S,10R,13S,14S)-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylsulfanyl]-3-ethylpentan-2-ol.

Molecular Properties

Compound Name(2R)-1-[2-[(9S,10R,13S,14S)-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylsulfanyl]-3-ethylpentan-2-ol
PubChem CID159392665
Molecular FormulaC28H44OS
Molecular Weight428.73 g/mol
Exact Mass428.31
IUPAC Name(2R)-1-[2-[(9S,10R,13S,14S)-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylsulfanyl]-3-ethylpentan-2-ol
SMILESCCC(CC)[C@@H](O)CSCCC1=CC[C@H]2C3=CC=C4CCCC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H44OS/c1-5-20(6-2)26(29)19-30-18-15-22-11-13-24-23-12-10-21-9-7-8-16-27(21,3)25(23)14-17-28(22,24)4/h10-12,20,24-26,29H,5-9,13-19H2,1-4H3/t24-,25-,26-,27-,28+/m0/s1
InChIKeyLMHWTENTKQIQOE-OBBCHVIHSA-N
XLogP7.72
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.73
LogP ≤ 57.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2R)-1-[2-[(9S,10R,13S,14S)-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylsulfanyl]-3-ethylpentan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-[(9S,10R,13S,14S)-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylsulfanyl]-3-ethylpentan-2-ol?
The IUPAC name of (2R)-1-[2-[(9S,10R,13S,14S)-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylsulfanyl]-3-ethylpentan-2-ol (CID 159392665) is (2R)-1-[2-[(9S,10R,13S,14S)-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylsulfanyl]-3-ethylpentan-2-ol.
What is the SMILES notation for (2R)-1-[2-[(9S,10R,13S,14S)-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylsulfanyl]-3-ethylpentan-2-ol?
The canonical SMILES for (2R)-1-[2-[(9S,10R,13S,14S)-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylsulfanyl]-3-ethylpentan-2-ol is CCC(CC)[C@@H](O)CSCCC1=CC[C@H]2C3=CC=C4CCCC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (2R)-1-[2-[(9S,10R,13S,14S)-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylsulfanyl]-3-ethylpentan-2-ol?
The InChIKey is LMHWTENTKQIQOE-OBBCHVIHSA-N. The full InChI is InChI=1S/C28H44OS/c1-5-20(6-2)26(29)19-30-18-15-22-11-13-24-23-12-10-21-9-7-8-16-27(21,3)25(23)14-17-28(22,24)4/h10-12,20,24-26,29H,5-9,13-19H2,1-4H3/t24-,25-,26-,27-,28+/m0/s1.
What are the key properties of (2R)-1-[2-[(9S,10R,13S,14S)-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylsulfanyl]-3-ethylpentan-2-ol?
(2R)-1-[2-[(9S,10R,13S,14S)-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylsulfanyl]-3-ethylpentan-2-ol has a molecular weight of 428.73 g/mol, XLogP of 7.72, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-[(9S,10R,13S,14S)-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylsulfanyl]-3-ethylpentan-2-ol is sourced from PubChem (CID 159392665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).